logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05140640

 MMsINC code: MMs03212364
Type: Neutral
Formula: C25H38N5+
SMILES:   [n+]1(c2cc(N(C)C)ccc2cc2c1cc(N(C)C)cc2)CCCCCCNCCN
InChI:   InChI=1/C25H38N5/c1-28(2)22-11-9-20-17-21-10-12-23(29(3)4)19-25(21)30(24(20)18-22)16-8-6-5-7-14-27-15-13-26/h9-12,17-19,27H,5-8,13-16,26H2,1-4H3/q+1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=128.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.614 g/mol  logS: -3.80992  SlogP: 3.7876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450119  Sterimol/B1: 2.23582  Sterimol/B2: 3.15074  Sterimol/B3: 3.60825
  Sterimol/B4: 14.3262  Sterimol/L: 19.3468 
 
 Surface and Volume Properties
  Accessible surface: 777.811  Positive charged surface: 644.517  Negative charged surface: 122.11  Volume: 442.75
  Hydrophobic surface: 674.526  Hydrophilic surface: 103.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03212365
PUBCHEM-ZINC05140640